2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 364230
• 分子式: C28H26N4O3S
• 平均质量: 498.59604
• 单一同位素质量: 498.17256171
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccc(n2nccc2)cc1)C)c1ccccc1)Cc1sccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C28H26N4O3S/c1-30(19-21-10-12-23(13-11-21)32-15-6-14-29-32)25(33)17-28(22-7-3-2-4-8-22)18-26(34)31(27(28)35)20-24-9-5-16-36-24/h2-16H,17-20H2,1H3
• InChIKey: KTOYETZTMZZGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.559689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6753345
• LogD (pH = 7.4): 3.675391
• Log P: 3.6753917
• 摩尔折射率: 138.7074 cm^3
• 极化性: 53.571957 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -6.58
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 8